Wave functions for quantum Monte Carlo calculations in solids: Orbitals from density functional theory with hybrid exchange-correlation functionals

Jindrich Kolorenc; rnShuming Hu; rnLubos Mitas

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Wave functions for quantum Monte Carlo calculations in solids: Orbitals from density functional theory with hybrid exchange-correlation functionals

机译：固体中量子蒙特卡洛计算的波函数：来自密度泛函理论和混合交换相关泛函的轨道

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We investigate how the fixed-node diffusion Monte Carlo energy of solids depends on single-particle orbitals used in Slater-Jastrow wave functions. We demonstrate that the dependence can be significant, in particular in the case of 3d transition-metal compounds, which we adopt as examples. We illustrate how exchange-correlation functionals with variable exact-exchange component can be exploited to reduce the fixed-node errors. On the basis of these results we argue that the fixed-node quantum Monte Carlo provides a variational approach for optimization of effective single-particle Hamiltonians with parameters.

机译：我们研究了固体的固定节点扩散蒙特卡罗能量如何取决于Slater-Jastrow波函数中使用的单粒子轨道。我们证明了这种依赖性可能很重要，特别是在我们以3d过渡金属化合物为例的情况下。我们说明了如何利用具有可变精确交换组件的交换相关功能来减少固定节点错误。根据这些结果，我们认为固定节点量子蒙特卡洛法提供了一种变分方法来优化带参数的有效单粒子哈密顿量。

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《Physical review》 |2010年第11期|p.115108.1-115108.8|共8页
作者
Jindrich Kolorenc; rnShuming Hu; rnLubos Mitas;
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作者单位

Department of Physics and Center for High Performance Simulation, North Carolina State University, Raleigh, North Carolina 27695, USA I. Institut fuer Theoretische Physik, Universitaet Hamburg, Jungiusstrase 9, 20355 Hamburg, Germany Institute of Physics, Academy of Sciences of the Czech Republic, Na Slovance 2, CZ-18221 Praha 8, Czech Republic;

rnDepartment of Physics and Center for High Performance Simulation, North Carolina State University, Raleigh, North Carolina 27695, USA;

rnDepartment of Physics and Center for High Performance Simulation, North Carolina State University, Raleigh, North Carolina 27695, USA;

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total energy and cohesive energy calculations; quantum monte carlo methods; specific phase transitions; electron density of states and band structure of crystalline solids;

机译：总能量和内聚能计算;量子蒙特卡洛方法;具体的相变;态固体的电子密度和能带结构;

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2. Time-dependent density functional theory calculations for core-excited states:Assessment of standard exchange-correlation functionals and development of a novel hybrid functional [J] . Ayako Nakata, Yutaka Imamura, Takao Otsuka, The Journal of Chemical Physics . 2006,第9期

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4. Density-Functional Theory Calculations without Wave Functions: The Structural Properties of Ionic Solids [C] . P. Cortona Advances in Computational Methods in Sciences and Engineering 2005 vol.4B; Lecture Series on Computer and Computational Sciences; vol.4B . 2005

机译：没有波函数的密度泛函理论计算：离子固体的结构性质
5. Establishing Quantum Monte Carlo and Hybrid Density Functional Theory as Benchmarking Tools for Complex Solids. [D] . Driver, Kevin P. 2011

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6. Importance of the Kinetic Energy Density for BandGap Calculations in Solids with Density Functional Theory [O] . Fabien Tran, *, Peter Blaha -1

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7. Wave functions for quantum Monte Carlo calculations in solids: Orbitals from density functional theory with hybrid exchange-correlation functionals [O] . Kolorenc, Jindrich, Hu, Shuming, Mitas, Lubos 2010

机译：固体中量子蒙特卡罗计算的波函数：轨道密度泛函理论与混合交换相关函数

Wave functions for quantum Monte Carlo calculations in solids: Orbitals from density functional theory with hybrid exchange-correlation functionals

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